* LIGAND DATABASE FILE (OPLS2005)
*
001      48    47     83    118     241
    1     0 S   NP   _N1_     1    28.01709    95.45703   -23.77959
    2     1 S   H    _HN1     2     1.02957    85.37761   -13.25650
    3     1 S   H    _H1_     3     1.02836    24.80118   137.99986
    4     1 S   H    _H2_     4     1.02778   104.65576  -121.01452
    5     1 S   CT   _CA1     5     1.50150   131.51832   100.04138
    6     5 S   HC   _HA1     6     1.09574   105.19453    75.27720
    7     5 S   CO3  _C1_     7     1.53751   112.26899   -44.91051
    8     7 S   O2Z  _O11     8     1.26372   114.98133   -45.11856
    9     7 S   O2Z  _O12     9     1.26211   114.90520   133.76978
   10     5 S   CT   _CB1    10     1.53063   107.40450  -166.82300
   11    10 S   HC   HB11    11     1.09836   109.29776   -49.96810
   12    10 S   HC   HB12    12     1.09815   110.44576    66.55128
   13    10 S   CT   _CG1    13     1.53072   112.74929  -170.98158
   14    13 S   HC   HG11    14     1.09582   110.61768   -65.62510
   15    13 S   HC   HG12    15     1.09656   109.84844    53.64943
   16    13 S   C    _CD1    16     1.51854   112.04166   174.02447
   17    16 S   O    _OE1    17     1.22788   123.18380     5.97084
   18    16 S   N    _N2_    18     1.38594   111.97655  -174.17701
   19    18 S   H    _HN2    19     1.01584   119.12961     3.78310
   20    18 S   CT1  _CA2    20     1.45813   122.54221   176.94572
   21    20 S   HC   _HA2    21     1.09737   108.81356    26.46261
   22    20 S   C    _C2_    22     1.52965   106.97114   -90.50507
   23    22 S   O    _O2_    23     1.22974   123.05041   -27.43628
   24    20 S   CTL  _CB2    32     1.53164   112.62847   149.68046
   25    24 S   HC   HB21    33     1.09592   110.22011    55.12593
   26    24 S   HC   HB22    34     1.09565   109.82628   174.03451
   27    22 S   N    _N3_    24     1.38490   112.55820   155.31545
   28    27 S   H    _HN3    25     1.01651   120.39021    -2.30495
   29    24 S   S    _SG2    35     1.82373   111.24721   -65.75592
   30    27 S   CT   _CA3    26     1.45359   122.49899   178.58252
   31    30 S   HC   HA31    27     1.09566   107.82888   -55.49827
   32    30 S   HC   HA32    28     1.09561   107.60309    60.85048
   33    29 S   S    _S1_    36     2.05748   101.75551  -173.52256
   34    30 S   CO3  _C3_    29     1.52893   114.29138  -177.40731
   35    34 S   O2Z  _O31    30     1.26340   116.04650     0.03956
   36    34 S   O2Z  _O32    31     1.26433   114.41743  -180.00000
   37    33 S   CT   _C6_    37     1.83203   103.28981   -80.81360
   38    37 S   HC   _H6_    38     1.09571   107.51598    56.40270
   39    37 S   HC   _H7_    39     1.09622   106.61840   169.92317
   40    37 S   CT   _C5_    40     1.54076   114.97935   -67.21418
   41    40 S   HC   _H3_    41     1.09753   109.17957    54.24125
   42    40 S   CO3  _C7_    42     1.54845   107.53783   -64.81566
   43    42 S   O2Z  _O34    43     1.26425   116.22030   -63.80925
   44    42 S   O2Z  _O33    44     1.26558   114.66215   115.02108
   45    40 S   CT   _C4_    45     1.54509   109.12789   174.27464
   46    45 S   SM   _S2_    46     1.83742   111.01676  -163.66449
   47    45 S   HC   _H4_    47     1.09759   108.62536   -42.65382
   48    45 S   HC   _H5_    48     1.09697   110.04919    71.88562
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   6   3   2   7   4   5   5   4   3
   7   2   1   1  11   5   4   8   7   6   2   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41    42    45  
   35    36  
   36  
    0  
   38    39    40    41    42    43    44    45    46    47    48  
   39    40    41    42    45  
   40    41    42    45  
   41    42    43    44    45    46    47    48  
   42    43    44    45    46    47    48  
   43    44    45    46    47    48  
   44    45  
   45  
   46    47    48  
   47    48  
   48  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.097500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.217500   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.6000   0.3550  -0.217500   2.0300   1.8000   0.025682759  -1.666211680
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660   0.097500   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.160000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   42   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.300000   1.9750   1.7500   0.005000000  -0.741685710
   46   3.6000   0.3550  -0.900000   2.0300   1.8000   0.025682759  -1.666211680
   47   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   166.000  2.038
   33    37   222.000  1.810
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    40   268.000  1.529
   40    41   340.000  1.090
   40    42   317.000  1.522
   40    45   268.000  1.529
   42    43   656.000  1.250
   42    44   656.000  1.250
   45    46   222.000  1.810
   45    47   340.000  1.090
   45    48   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    50.00000  114.70000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    68.00000  103.70000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    68.00000  103.70000
   33    37    38    35.00000  109.50000
   33    37    39    35.00000  109.50000
   33    37    40    75.00000  111.63000
   37    40    41    37.50000  110.70000
   37    40    42    70.00000  109.69300
   37    40    45    58.35000  112.70000
   39    37    38    33.00000  107.80000
   40    37    38    37.50000  110.70000
   40    37    39    37.50000  110.70000
   40    42    43    70.00000  117.00000
   40    42    44    70.00000  117.00000
   40    45    46    75.00000  111.63000
   40    45    47    37.50000  110.70000
   40    45    48    37.50000  110.70000
   42    40    41    35.00000  109.50000
   44    42    43    80.00000  126.00000
   45    40    41    37.50000  110.70000
   45    40    42    70.00000  109.69300
   47    45    46    35.00000  109.50000
   48    45    46    35.00000  109.50000
   48    45    47    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.97050  1.0 1.0
   20    24    29    33  -0.41800 -1.0 2.0
   20    24    29    33   0.46750  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.22600  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -3.49700 -1.0 2.0
   24    29    33    37   0.74750  1.0 3.0
   25    24    29    33   0.27900  1.0 3.0
   26    24    29    33   0.27900  1.0 3.0
   29    33    37    38   0.24000  1.0 3.0
   29    33    37    39   0.24000  1.0 3.0
   29    33    37    40   0.09450  1.0 1.0
   29    33    37    40  -0.17100 -1.0 2.0
   29    33    37    40   0.39100  1.0 3.0
   33    37    40    41   0.15000  1.0 3.0
   33    37    40    42   0.56750  1.0 1.0
   33    37    40    42  -0.07550 -1.0 2.0
   33    37    40    42   0.20000  1.0 3.0
   33    37    40    45   0.44750  1.0 1.0
   33    37    40    45  -0.17800 -1.0 2.0
   33    37    40    45   0.20200  1.0 3.0
   37    40    42    43   0.41150 -1.0 2.0
   37    40    42    44   0.41150 -1.0 2.0
   37    40    45    46   0.44750  1.0 1.0
   37    40    45    46  -0.17800 -1.0 2.0
   37    40    45    46   0.20200  1.0 3.0
   37    40    45    47   0.15000  1.0 3.0
   37    40    45    48   0.15000  1.0 3.0
   38    37    40    41   0.15000  1.0 3.0
   38    37    40    42  -0.11250  1.0 3.0
   38    37    40    45   0.15000  1.0 3.0
   39    37    40    41   0.15000  1.0 3.0
   39    37    40    42  -0.11250  1.0 3.0
   39    37    40    45   0.15000  1.0 3.0
   41    40    42    43   0.00000  1.0 1.0
   41    40    42    44   0.00000  1.0 1.0
   41    40    45    46   0.15000  1.0 3.0
   41    40    45    47   0.15000  1.0 3.0
   41    40    45    48   0.15000  1.0 3.0
   42    40    45    46  -2.17200  1.0 1.0
   42    40    45    46  -0.85700 -1.0 2.0
   42    40    45    47  -0.11250  1.0 3.0
   42    40    45    48  -0.11250  1.0 3.0
   45    40    42    43   0.41150 -1.0 2.0
   45    40    42    44   0.41150 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   43    40    42    44  10.50000 -1.0 2.0
END
